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ENAMINE-ZINC01196929

 MMsINC code: MMs01239022
Type: Neutral
Formula: C22H14N4O3
SMILES:   O1c2c(C=C(c3nn(cc3\C=C(\C(=O)N)/C#N)-c3ccccc3)C1=O)cccc2
InChI:   InChI=1/C22H14N4O3/c23-12-15(21(24)27)10-16-13-26(17-7-2-1-3-8-17)25-20(16)18-11-14-6-4-5-9-19(14)29-22(18)28/h1-11,13H,(H2,24,27)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.379 g/mol  logS: -6.00022  SlogP: 2.72418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0075628  Sterimol/B1: 2.42732  Sterimol/B2: 3.05886  Sterimol/B3: 3.07051
  Sterimol/B4: 11.3519  Sterimol/L: 17.0589 
 
 Surface and Volume Properties
  Accessible surface: 623.249  Positive charged surface: 305.892  Negative charged surface: 317.357  Volume: 350.75
  Hydrophobic surface: 403.782  Hydrophilic surface: 219.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.